ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
(Generate patch)

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 582 by mmeineke, Wed Jul 9 15:33:46 2003 UTC vs.
Revision 586 by mmeineke, Wed Jul 9 22:14:06 2003 UTC

# Line 780 | Line 780 | void SimSetup::createSim( void ){
780    // make the integrator
781    
782    
783 <  NVT* myNVT = NULL;
783 >  NVT*  myNVT = NULL;
784 >  NPTi* myNPTi = NULL;
785 >  NPTf* myNPTf = NULL;
786    switch( ensembleCase ){
787  
788    case NVE_ENS:
# Line 793 | Line 795 | void SimSetup::createSim( void ){
795  
796      if (the_globals->haveTauThermostat())
797        myNVT->setTauThermostat(the_globals->getTauThermostat());
798 < //     else if (the_globals->haveQmass())
797 < //       myNVT->setQmass(the_globals->getQmass());
798 >
799      else {
800        sprintf( painCave.errMsg,
801                 "SimSetup error: If you use the NVT\n"
802 <               "    ensemble, you must set either tauThermostat or qMass.\n"
803 <               "    Neither of these was found in the BASS file.\n");
802 >               "    ensemble, you must set tauThermostat.\n");
803 >      painCave.isFatal = 1;
804 >      simError();
805 >    }
806 >    break;
807 >
808 >  case NPTi_ENS:
809 >    myNPTi = new NPTi( simnfo, the_ff );
810 >    myNPTi->setTargetTemp( the_globals->getTargetTemp());
811 >
812 >    if (the_globals->haveTargetPressure())
813 >      myNPTi->setTargetPressure(the_globals->getTargetPressure());
814 >    else {
815 >      sprintf( painCave.errMsg,
816 >               "SimSetup error: If you use a constant pressure\n"
817 >               "    ensemble, you must set targetPressure in the BASS file.\n");
818 >      painCave.isFatal = 1;
819 >      simError();
820 >    }
821 >    
822 >    if( the_globals->haveTauThermostat() )
823 >      myNPTi->setTauThermostat( the_globals->getTauThermostat() );
824 >    else{
825 >      sprintf( painCave.errMsg,
826 >               "SimSetup error: If you use an NPT\n"
827 >               "    ensemble, you must set tauThermostat.\n");
828 >      painCave.isFatal = 1;
829 >      simError();
830 >    }
831 >
832 >    if( the_globals->haveTauBarostat() )
833 >      myNPTi->setTauBarostat( the_globals->getTauBarostat() );
834 >    else{
835 >      sprintf( painCave.errMsg,
836 >               "SimSetup error: If you use an NPT\n"
837 >               "    ensemble, you must set tauBarostat.\n");
838 >      painCave.isFatal = 1;
839 >      simError();
840 >    }
841 >    break;
842 >
843 >  case NPTf_ENS:
844 >    myNPTf = new NPTf( simnfo, the_ff );
845 >    myNPTf->setTargetTemp( the_globals->getTargetTemp());
846 >
847 >    if (the_globals->haveTargetPressure())
848 >      myNPTf->setTargetPressure(the_globals->getTargetPressure());
849 >    else {
850 >      sprintf( painCave.errMsg,
851 >               "SimSetup error: If you use a constant pressure\n"
852 >               "    ensemble, you must set targetPressure in the BASS file.\n");
853 >      painCave.isFatal = 1;
854 >      simError();
855 >    }    
856 >
857 >    if( the_globals->haveTauThermostat() )
858 >      myNPTf->setTauThermostat( the_globals->getTauThermostat() );
859 >    else{
860 >      sprintf( painCave.errMsg,
861 >               "SimSetup error: If you use an NPT\n"
862 >               "    ensemble, you must set tauThermostat.\n");
863        painCave.isFatal = 1;
864        simError();
865      }
866 +
867 +    if( the_globals->haveTauBarostat() )
868 +      myNPTf->setTauBarostat( the_globals->getTauBarostat() );
869 +    else{
870 +      sprintf( painCave.errMsg,
871 +               "SimSetup error: If you use an NPT\n"
872 +               "    ensemble, you must set tauBarostat.\n");
873 +      painCave.isFatal = 1;
874 +      simError();
875 +    }
876      break;
877 +    
878 +    
879  
880    default:
881      sprintf( painCave.errMsg,

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines